Materials Data on Na2EuC(OF)3 by Materials Project

Abstract

Na2Eu(CO3)F3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.23–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. There are one shorter (2.32 Å) and one longer (2.39 Å) Na–F bond lengths. Eu3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.66 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Eu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Eu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Eu2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Eu2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Eu3+ atoms.